Compound Detail
CHEMBL3330523
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3330523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNGQMVMXCAVBMM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
3.74
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 25240702 |
| A549 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25240702 |
| HeLa | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human HeLa cells after 72 hrs by sulforhodamine B assay | 25240702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25240702 | 10.1016/j.ejmech.2014.08.073 | DNA topoisomerase 2-alpha | 2 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | MDA-MB-231 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | A549 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | HeLa | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | DNA topoisomerase | 1 |
Data from ChEMBL 36 via Core Engine